[(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] benzoate

C24H23ClN2O2 — CID 18833475

IUPAC[(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] benzoate
SMILESCc1cc2c(n1-c1ccc(Cl)cc1)CC(C)(C)C/C2=N\OC(=O)c1ccccc1
InChIInChI=1S/C24H23ClN2O2/c1-16-13-20-21(26-29-23(28)17-7-5-4-6-8-17)14-24(2,3)15-22(20)27(16)19-11-9-18(25)10-12-19/h4-13H,14-15H2,1-3H3/b26-21+
InChIKeyRLZJPPYWIVPZOP-YYADALCUSA-N
MW406.91 g/mol
LogP5.97
Rot. Bonds3

About [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] benzoate

[(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] benzoate (PubChem CID 18833475) has the molecular formula C24H23ClN2O2 and a molecular weight of 406.91 g/mol. Its IUPAC name is [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] benzoate.

Molecular Properties

Compound Name[(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] benzoate
PubChem CID18833475
Molecular FormulaC24H23ClN2O2
Molecular Weight406.91 g/mol
Exact Mass406.14
IUPAC Name[(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] benzoate
SMILESCc1cc2c(n1-c1ccc(Cl)cc1)CC(C)(C)C/C2=N\OC(=O)c1ccccc1
InChIInChI=1S/C24H23ClN2O2/c1-16-13-20-21(26-29-23(28)17-7-5-4-6-8-17)14-24(2,3)15-22(20)27(16)19-11-9-18(25)10-12-19/h4-13H,14-15H2,1-3H3/b26-21+
InChIKeyRLZJPPYWIVPZOP-YYADALCUSA-N
XLogP5.97
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.91
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] benzoate?
The IUPAC name of [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] benzoate (CID 18833475) is [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] benzoate.
What is the SMILES notation for [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] benzoate?
The canonical SMILES for [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] benzoate is Cc1cc2c(n1-c1ccc(Cl)cc1)CC(C)(C)C/C2=N\OC(=O)c1ccccc1.
What is the InChIKey of [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] benzoate?
The InChIKey is RLZJPPYWIVPZOP-YYADALCUSA-N. The full InChI is InChI=1S/C24H23ClN2O2/c1-16-13-20-21(26-29-23(28)17-7-5-4-6-8-17)14-24(2,3)15-22(20)27(16)19-11-9-18(25)10-12-19/h4-13H,14-15H2,1-3H3/b26-21+.
What are the key properties of [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] benzoate?
[(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] benzoate has a molecular weight of 406.91 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(4-chlorophenyl)-2,6,6-trimethyl-5,7-dihydroindol-4-ylidene]amino] benzoate is sourced from PubChem (CID 18833475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).